methyl 5-chloro-2-(pentylamino)benzoate

C13H18ClNO2 — CID 18803223

IUPACmethyl 5-chloro-2-(pentylamino)benzoate
SMILESCCCCCNc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C13H18ClNO2/c1-3-4-5-8-15-12-7-6-10(14)9-11(12)13(16)17-2/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyBKQPXKFKKISGNM-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.73
Rot. Bonds6

About methyl 5-chloro-2-(pentylamino)benzoate

methyl 5-chloro-2-(pentylamino)benzoate (PubChem CID 18803223) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 5-chloro-2-(pentylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(pentylamino)benzoate
PubChem CID18803223
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 5-chloro-2-(pentylamino)benzoate
SMILESCCCCCNc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C13H18ClNO2/c1-3-4-5-8-15-12-7-6-10(14)9-11(12)13(16)17-2/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyBKQPXKFKKISGNM-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-fluoro-2-(octylamino)benzoate
CID 43735445
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
methyl 5-chloro-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803242
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
4-chloro-N-decyl-2-iodoaniline
CID 107635321
methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81412886
methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate
CID 18803235
2,4-dichloro-N-decylaniline
CID 63489638
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
4-chloro-2-fluoro-N-heptylaniline
CID 43716552

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(pentylamino)benzoate?
The IUPAC name of methyl 5-chloro-2-(pentylamino)benzoate (CID 18803223) is methyl 5-chloro-2-(pentylamino)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(pentylamino)benzoate?
The canonical SMILES for methyl 5-chloro-2-(pentylamino)benzoate is CCCCCNc1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-(pentylamino)benzoate?
The InChIKey is BKQPXKFKKISGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-4-5-8-15-12-7-6-10(14)9-11(12)13(16)17-2/h6-7,9,15H,3-5,8H2,1-2H3.
What are the key properties of methyl 5-chloro-2-(pentylamino)benzoate?
methyl 5-chloro-2-(pentylamino)benzoate has a molecular weight of 255.75 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(pentylamino)benzoate is sourced from PubChem (CID 18803223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).